SMTG-Bham / surfaxe
Dealing with slabs for first principles calculations of surfaces
☆63Updated last year
Alternatives and similar repositories for surfaxe
Users that are interested in surfaxe are comparing it to the libraries listed below
Sorting:
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- Defect structure-searching employing chemically-guided bond distortions☆92Updated last week
- ☆50Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆87Updated this week
- ☆67Updated 2 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆58Updated 2 weeks ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆52Updated this week
- The Temperature Dependent Effective Potentials (TDEP) code☆80Updated this week
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated last year
- Tools for Phono(3)py power users.☆33Updated last year
- ☆39Updated 7 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Defect analysis modules for pymatgen☆48Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆79Updated last year
- ☆48Updated 3 weeks ago
- Site-Occupation Disorder☆42Updated last month
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year
- A Python suite for manipulating VASP input and output☆46Updated 10 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 2 years ago
- ☆41Updated 6 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆32Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 4 months ago
- Export Eigenvectors from Phonopy format to VESTA☆43Updated 4 months ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆31Updated last year
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆52Updated last month
- ☆26Updated 2 years ago
- Band unfolding for phonons☆54Updated 6 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year